forked from lijiext/lammps
80 lines
2.7 KiB
Plaintext
80 lines
2.7 KiB
Plaintext
proc vmd_draw_arrow {mol start end} {
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set middle [vecadd $start [vecscale 0.9 [vecsub $end $start]]]
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graphics $mol cylinder $start $middle radius 0.05
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graphics $mol cone $middle $end radius 0.01 color 3
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}
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proc vmd_draw_vector {args} {
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set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale <s>] [resolution <res>] [radius <r>] [filled <yes/no>]"}
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# defaults
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set scale 3.0
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set res 5
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set radius 0.1
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set filled yes
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if {[llength $args] < 3} {
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error "wrong # args: should be $usage"
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}
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set mol [lindex $args 0]
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set center [lindex $args 1]
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set vector [lindex $args 2]
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if {[llength $center] != 3 || [llength $vector] != 3} {
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error "wrong type of args: should be $usage"
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}
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foreach {flag value} [lrange $args 3 end] {
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switch -glob $flag {
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scale {set scale $value}
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res* {set res $value}
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rad* {set radius $value}
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fill* {set filled $value}
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default {error "unknown option '$flag': should be $usage" }
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}
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}
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set vechalf [vecscale [expr $scale * 0.5] $vector]
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return [list \
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[graphics $mol color yellow]\
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[graphics $mol cylinder [vecsub $center $vechalf]\
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[vecadd $center [vecscale 0.7 $vechalf]] \
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radius $radius resolution $res filled $filled] \
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[graphics $mol color orange]\
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[graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \
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[vecadd $center $vechalf] radius [expr $radius * 2.5] \
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resolution $res]]
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}
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proc vmd_draw_spin {args} {
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global molid
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graphics $molid delete all
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set frame [molinfo $molid get frame]
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set natoms [molinfo $molid get numatoms]
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for {set i 0} {$i < $natoms} {incr i} {
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set sel [atomselect top "index $i"]
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# set sel [atomselect top "index 1200"]
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set coords [lindex [$sel get {x y z}] $molid]
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set velocities [lindex [$sel get {vx vy vz}] $molid]
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draw vector $coords $velocities
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set uvx [lindex [$sel get {vx}] $molid]
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set uvy [lindex [$sel get {vy}] $molid]
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set uvz [lindex [$sel get {vz}] $molid]
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$sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]]
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$sel set user $uvy
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#draw vector $coords {0.0 uvy 0.0}
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}
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#pbc box -color 3
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}
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proc enable_trace {} {
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global vmd_frame
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trace variable vmd_frame([molinfo top]) w vmd_draw_spin
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}
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set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump_spin.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all]
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scale by 0.5
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animate style Loop
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enable_trace
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